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Lactose-3'-sulfate

CAT: 0024-sc-280892Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-280892Size:2 mg
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CAS Number
159358-51-7

Chemical Information

4-O-(3-O-sulfo-beta-D-galactopyranosyl)-D-glucopyranose

Beta-D-Galp3S-(1->4)-D-Glcp is an oligosaccharide sulfate consisting of a 3-O-sulfo-beta-D-galactopyranose residue and a D-glucopyranose residue joined in sequence by a (14) glycosidic bond. It is an oligosaccharide sulfate and a glycosylglucose derivative. It is functionally related to a D-glucopyranose and a 3-O-sulfo-beta-D-galactose.

CAS Number159358-51-7
PubChem CID71749715
IUPAC Name[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen sulfate
Molecular FormulaC12H22O14S
Molecular Weight422.36
XLogP-5.1
Topological Polar Surface Area241
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity579
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6-,7-,8-,9-,10+,11?,12+/m1/s1
InChIKey
ZMPFTLRVVIHHOO-YAEJXKJKSA-N
Chemical Structure
2D Structure
2D structure of 4-O-(3-O-sulfo-beta-D-galactopyranosyl)-D-glucopyranose
CAS: 159358-51-7
CID: 71749715
Formula: C12H22O14S
MW: 422.36
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.36
XLogP3-5.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass422.07302654
Monoisotopic Mass422.07302654
Topological Polar Surface Area241 Ų
Heavy Atom Count27
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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